26253203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 14 16 16 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 26 27 27 27 15 18 17 23 12 17 7 12 28 15 20 10 11 12 15 16 13 14 17 13 29 14 30 31 32 19 33 21 22 20 34 35 24 36 25 37 27 38 39 26 40 26 41 42 43 44 45 1 1 1 1 2 2 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 3.8486 -5.5838 1.5422 -5.4104 0.6458 5.3282 -0.7228 3.036 -3.46 -1.2148 -1.5993 1.6681 -2.5834 -2.9679 4.0798 3.2898 -4.8867 2.5755 4.5617 5.5371 2.8067 1.3498 -7.0034 1.8122 0.3553 0.5866 -7.591 0.9247 -0.6015 -1.2288 -2.9471 -3.6127 2.5101 4.7828 6.5453 3.756 1.1511 -7.426 -7.2303 1.9923 -0.5998 -0.1881 -7.1624 -7.3549 -8.6773 1.0209 -0.242 -1.1416 -0.3675 -0.9412 -0.519 -0.7996 -1.2545 -0.519 -0.8055 -0.6535 -1.0989 -0.6652 -0.5133 -0.3869 -2.327 -0.3732 1.9171 -2.4965 -1.5732 2.3685 2.1667 -0.0905 3.0696 2.8675 3.3191 0.0388 -0.9233 -0.9125 -0.6468 -0.6718 -0.4021 -3.0422 -3.3258 -1.6608 2.1902 1.8245 -0.9675 0.8079 3.4217 3.0602 3.864 0.9014 -0.8451 0.1565 1.4131 -0.5691 1.8341 1.7228 -0.3305 -0.1688 -0.1001 0.0544 0.3599 1.2051 -1.1754 0.6149 1.4351 -0.9453 0.3329 -0.7935 0.6009 0.5393 -1.3293 -0.989 -0.7601 1.1564 -0.4627 -1.4424 0.4742 -0.8251 -1.8519 -1.3093 2.0885 -2.1974 2.4594 -1.8126 -1.0421 -1.9914 -1.3802 -1.2592 2.169 0.0395 0.1219 -2.4539 0.9542 -1.3564 -2.3727 -2.4537 -1.8078 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0190979300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.7275 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17385445423122995931 10688039 33 18261678069595823868 10763959 59 18408884014932698093 11045977 3 17968099759197019379 11578080 2 14347227705180316868 12156800 1 17623893073912887580 12166972 35 17775000189847582713 12236239 1 17275106119755973851 12422481 6 18057622979124864953 12617007 42 18334300881445923628 12633257 1 17460014387491750265 13533116 47 17847058899954515281 13782708 43 17677343830543157963 14170010 4 18413385453795717145 146900 427 8214147356555760533 15081414 286 18410012182466741384 15419008 47 17967530160882475589 15420108 30 17696731626792610520 15849732 13 17989486316259782599 17357779 13 18339919321434048948 17492 54 17969810603922481476 1813 80 18128836165507338998 18365409 1 17836374752516907525 21285901 2 18270125600399987294 21641784 216 18117867442362678700 21792961 116 17968374534046100430 221357 26 18408601431342605125 22182313 1 18337371765624556468 23522609 53 16199606804334982843 23559900 14 18411980291242704643 249057 3 18413385458471012623 340366 18 18343582975228705383 46194498 28 18261110798404208028 465052 167 14261346955476859762 508706 21 18040710326101107589 6823239 73 16805608122066097989 70251023 43 18197781003667914970 77296 10 18198898292418134551 9971528 1 18343582953927428792 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 531.93 14.45 3.15 1.62 26.16 2.77 -0.11 -5.84 4.38 -4.83 1.06 0.67 0.05 1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1133.989 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 7 32 28 19 12 14 9 20 8 31 5 26 21 25 10 16 30 22 2 33 4 17 24 29 23 13 11 15 27 34 6 18 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.2 10 -0.15 11 -0.15 12 0.54 13 -0.15 14 -0.15 15 0.41 16 -0.15 17 0.63 18 0.1 19 -0.15 2 -0.43 20 0.16 21 -0.15 22 -0.15 23 0.28 24 -0.15 25 -0.15 26 -0.15 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.55 6 -0.62 7 0.12 8 0.09 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 18 21 22 24 25 26 rings 6 6 8 15 16 19 20 rings 6 7 9 10 11 13 14 rings 27 0 0 0 0 0 0 0 1 4